[(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trienyl]phosphonic acid

C18H33O3P — CID 19787713

IUPAC[(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trienyl]phosphonic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CCCCP(=O)(O)O
InChIInChI=1S/C18H33O3P/c1-16(2)10-8-12-18(4)14-9-13-17(3)11-6-5-7-15-22(19,20)21/h10-11,14H,5-9,12-13,15H2,1-4H3,(H2,19,20,21)/b17-11+,18-14+
InChIKeyAEYSUBKSILBNEA-CBXDKUCNSA-N
MW328.43 g/mol
LogP5.75
Rot. Bonds11

About [(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trienyl]phosphonic acid

[(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trienyl]phosphonic acid (PubChem CID 19787713) has the molecular formula C18H33O3P and a molecular weight of 328.43 g/mol. Its IUPAC name is [(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trienyl]phosphonic acid.

Molecular Properties

Compound Name[(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trienyl]phosphonic acid
PubChem CID19787713
Molecular FormulaC18H33O3P
Molecular Weight328.43 g/mol
Exact Mass328.22
IUPAC Name[(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trienyl]phosphonic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CCCCP(=O)(O)O
InChIInChI=1S/C18H33O3P/c1-16(2)10-8-12-18(4)14-9-13-17(3)11-6-5-7-15-22(19,20)21/h10-11,14H,5-9,12-13,15H2,1-4H3,(H2,19,20,21)/b17-11+,18-14+
InChIKeyAEYSUBKSILBNEA-CBXDKUCNSA-N
XLogP5.75
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.43
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trienyl]phosphonic acid?
The IUPAC name of [(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trienyl]phosphonic acid (CID 19787713) is [(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trienyl]phosphonic acid.
What is the SMILES notation for [(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trienyl]phosphonic acid?
The canonical SMILES for [(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trienyl]phosphonic acid is CC(C)=CCC/C(C)=C/CC/C(C)=C/CCCCP(=O)(O)O.
What is the InChIKey of [(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trienyl]phosphonic acid?
The InChIKey is AEYSUBKSILBNEA-CBXDKUCNSA-N. The full InChI is InChI=1S/C18H33O3P/c1-16(2)10-8-12-18(4)14-9-13-17(3)11-6-5-7-15-22(19,20)21/h10-11,14H,5-9,12-13,15H2,1-4H3,(H2,19,20,21)/b17-11+,18-14+.
What are the key properties of [(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trienyl]phosphonic acid?
[(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trienyl]phosphonic acid has a molecular weight of 328.43 g/mol, XLogP of 5.75, 11 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trienyl]phosphonic acid is sourced from PubChem (CID 19787713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).